Publications of Frank Neese
All genres
Journal Article (598)
2023
Journal Article
145 (47), pp. 25579 - 25594 (2023)
Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy. Journal of the American Chemical Society
Journal Article
19 (22), pp. 8076 - 8089 (2023)
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of Chemical Theory and Computation
Journal Article
19 (21), pp. 7695 - 7703 (2023)
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT. Journal of Chemical Theory and Computation
Journal Article
382 (6670), pp. 547 - 553 (2023)
Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal–organic framework. Science
Journal Article
62 (42), pp. 17499 - 17509 (2023)
Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues. Inorganic Chemistry
Journal Article
14 (38), pp. 10580 - 10590 (2023)
Dimerization of confined Brønsted acids in enantioselective organocatalytic reactions. Chemical Science
Journal Article
14 (35), pp. 9503 - 9516 (2023)
Triplet states in the reaction center of Photosystem II. Chemical Science
Journal Article
145 (34), pp. 18888 - 18903 (2023)
A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society
Journal Article
159 (8), 084102 (2023)
Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes. The Journal of Chemical Physics
Journal Article
127 (31), pp. 6447 - 6466 (2023)
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory. The Journal of Physical Chemistry A
Journal Article
14 (23), pp. 6355 - 6374 (2023)
Air-stable four-coordinate cobalt(II) single-ion magnets: experimental and ab initio ligand field analyses of correlations between dihedral angles and magnetic anisotropy. Chemical Science
Journal Article
380 (6649), pp. 1043 - 1048 (2023)
Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response. Science
Journal Article
29 (30), e202203449 (2023)
Exchange Interactions and Magnetic Properties of a Molecular Mn18-Ring Complex. Chemistry – A European Journal
Journal Article
19 (10), pp. 2703 - 2720 (2023)
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation
Journal Article
145 (19), pp. 10604 - 10621 (2023)
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society
Journal Article
158 (18), 184102 (2023)
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules. The Journal of Chemical Physics
Journal Article
158 (15), 154108 (2023)
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. The Journal of Chemical Physics
Journal Article
19 (7), pp. 2039 - 2047 (2023)
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of Chemical Theory and Computation
Journal Article
158 (12), 124120 (2023)
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital. The Journal of Chemical Physics
Journal Article
62 (7), pp. 3153 - 3161 (2023)
On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides. Inorganic Chemistry